1. Field of the Invention
The present invention relates generally to analysis of spectral data and, in particular, to automated detection of peaks in such data.
2. Description of Related Art
Chromatographic separation devices are often used with detection devices such as spectrometers in investigating molecular structure of samples. These chromatographic separation devices allow compounds in a mixture being studied to be separated, and the amounts of the separated compounds detected. Representative chromatographic separation devices include, e.g., gas chromatography (GC) and high performance liquid chromatography (HPLC) devices.
Compounds separated by the chromatographic separation devices are typically introduced individually in time to detection devices such as spectrometers, which provide information on the identity of the compound being detected. Various types of spectroscopic approaches are commonly used including, e.g., mass spectrometry, ultraviolet spectroscopy, infrared spectroscopy, atomic spectroscopy, NMR spectroscopy, raman spectroscopy, emission spectroscopy, and the like.
The data generated from such compound analysis is three dimensional, providing information on time, intensity, and a spectral parameter (e.g., mass) related to the type of spectrometer used. The time information indicates at what time a compound separated by the chromatographic separation device arrived at the spectrometer. The intensity information indicates the intensity of each signal in the spectrum, which indicates the amount of the compound. The spectral parameter data provides information on the structure of the compound.
Various problems are encountered using these current methods of compound analyses. For example, the spectral parameter values of interest are very often masked by background signals. Also, in a complex mixture, multiple analytical signals can overlap and mask a less intense analyte. In addition, it is difficult and time consuming to analyze large sets of data as numerous analyses need to be performed quickly with high precision and accuracy.
A need accordingly exists for improved methods and apparatus for compound analysis.